REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bcc_1_J DATA FIRST_RESID 4 DATA SEQUENCE TLTARLYSLL FRRTSTFALT IVVGALLFER AFDQGADAIY EHINEGKLWK DATA SEQUENCE HIKHKYENK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.682 174.700 -0.031 0.000 1.109 4 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 4 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 5 L N 0.872 122.076 121.223 -0.031 0.000 3.045 5 L HA -0.365 3.975 4.340 0.000 0.000 0.232 5 L C 3.233 180.061 176.870 -0.070 0.000 3.384 5 L CA 4.546 59.360 54.840 -0.043 0.000 0.793 5 L CB -2.443 39.601 42.059 -0.025 0.000 2.550 5 L HN 1.832 nan 8.230 nan 0.000 0.401 6 T N -2.753 111.768 114.554 -0.056 0.000 2.649 6 T HA -0.148 4.202 4.350 0.000 0.000 0.268 6 T C 2.061 176.710 174.700 -0.084 0.000 1.036 6 T CA 3.547 65.606 62.100 -0.068 0.000 1.157 6 T CB -1.278 67.576 68.868 -0.024 0.000 0.861 6 T HN 2.341 nan 8.240 nan 0.000 0.445 7 A N 2.310 125.094 122.820 -0.060 0.000 1.855 7 A HA 0.157 4.477 4.320 0.000 0.000 0.215 7 A C 2.917 180.480 177.584 -0.035 0.000 1.191 7 A CA 2.875 54.884 52.037 -0.046 0.000 0.613 7 A CB -1.494 17.479 19.000 -0.045 0.000 0.829 7 A HN 0.772 nan 8.150 nan 0.000 0.442 8 R N -0.879 119.589 120.500 -0.054 0.000 2.103 8 R HA 0.004 4.344 4.340 0.000 0.000 0.242 8 R C 2.593 178.824 176.300 -0.115 0.000 1.142 8 R CA 2.832 58.896 56.100 -0.059 0.000 0.960 8 R CB -2.209 28.058 30.300 -0.054 0.000 0.858 8 R HN 1.174 nan 8.270 nan 0.000 0.439 9 L N -0.598 120.503 121.223 -0.204 0.000 1.955 9 L HA -0.060 4.280 4.340 0.000 0.000 0.213 9 L C 2.635 179.145 176.870 -0.601 0.000 1.072 9 L CA 2.722 57.294 54.840 -0.447 0.000 0.755 9 L CB -1.842 39.855 42.059 -0.604 0.000 0.888 9 L HN 0.693 nan 8.230 nan 0.000 0.432 10 Y N 0.930 120.850 120.300 -0.634 0.000 1.956 10 Y HA -0.343 4.207 4.550 0.000 0.000 0.258 10 Y C 3.078 178.885 175.900 -0.155 0.000 1.152 10 Y CA 3.370 61.246 58.100 -0.374 0.000 1.093 10 Y CB -0.805 37.570 38.460 -0.143 0.000 0.945 10 Y HN 0.495 nan 8.280 nan 0.000 0.488 11 S N 0.304 116.118 115.700 0.190 0.000 2.378 11 S HA -0.336 4.134 4.470 0.000 0.000 0.229 11 S C 2.272 176.850 174.600 -0.037 0.000 1.052 11 S CA 3.593 61.854 58.200 0.102 0.000 1.084 11 S CB -1.737 61.530 63.200 0.111 0.000 0.950 11 S HN 0.803 nan 8.310 nan 0.000 0.440 12 L N -1.021 120.166 121.223 -0.060 0.000 2.127 12 L HA 0.448 4.788 4.340 0.000 0.000 0.203 12 L C 2.621 179.464 176.870 -0.046 0.000 1.080 12 L CA 1.895 56.704 54.840 -0.051 0.000 0.768 12 L CB -1.384 40.645 42.059 -0.049 0.000 0.924 12 L HN 0.495 nan 8.230 nan 0.000 0.444 13 L N -2.187 118.984 121.223 -0.086 0.000 2.349 13 L HA 0.261 4.601 4.340 0.000 0.000 0.200 13 L C 2.280 179.329 176.870 0.300 0.000 1.064 13 L CA 0.930 55.808 54.840 0.063 0.000 0.821 13 L CB -0.780 41.326 42.059 0.079 0.000 1.027 13 L HN 0.323 nan 8.230 nan 0.000 0.476 14 F N -0.379 119.489 119.950 -0.137 0.000 2.743 14 F HA 0.225 4.752 4.527 0.000 0.000 0.297 14 F C 2.396 178.094 175.800 -0.170 0.000 1.131 14 F CA -0.005 57.971 58.000 -0.041 0.000 1.426 14 F CB -0.976 38.010 39.000 -0.022 0.000 1.116 14 F HN 0.053 nan 8.300 nan 0.000 0.583 15 R N 1.190 121.538 120.500 -0.253 0.000 2.078 15 R HA -0.051 4.289 4.340 0.000 0.000 0.224 15 R C 0.520 176.765 176.300 -0.091 0.000 1.149 15 R CA 0.859 56.742 56.100 -0.360 0.000 0.916 15 R CB -0.131 29.970 30.300 -0.333 0.000 0.821 15 R HN 0.014 nan 8.270 nan 0.000 0.434 16 R N 0.917 121.401 120.500 -0.027 0.000 2.404 16 R HA 0.019 4.359 4.340 0.000 0.000 0.315 16 R C 0.989 177.318 176.300 0.047 0.000 1.032 16 R CA 0.101 56.207 56.100 0.009 0.000 0.992 16 R CB 0.825 31.134 30.300 0.015 0.000 0.959 16 R HN 0.296 nan 8.270 nan 0.000 0.428 17 T N 0.411 114.968 114.554 0.005 0.000 2.869 17 T HA -0.223 4.127 4.350 0.000 0.000 0.270 17 T C 1.843 176.562 174.700 0.032 0.000 1.082 17 T CA 1.775 63.862 62.100 -0.022 0.000 1.123 17 T CB -0.048 68.770 68.868 -0.084 0.000 0.856 17 T HN 0.585 nan 8.240 nan 0.000 0.499 18 S N 0.564 116.285 115.700 0.035 0.000 2.345 18 S HA -0.142 4.328 4.470 0.000 0.000 0.220 18 S C 2.227 176.871 174.600 0.072 0.000 1.031 18 S CA 1.850 60.074 58.200 0.040 0.000 0.996 18 S CB -0.677 62.538 63.200 0.025 0.000 0.882 18 S HN 0.540 nan 8.310 nan 0.000 0.445 19 T N 1.987 116.591 114.554 0.084 0.000 2.643 19 T HA -0.050 4.300 4.350 0.000 0.000 0.264 19 T C 1.314 176.100 174.700 0.143 0.000 1.045 19 T CA 1.439 63.594 62.100 0.093 0.000 1.155 19 T CB -0.819 68.096 68.868 0.078 0.000 0.863 19 T HN 0.445 nan 8.240 nan 0.000 0.420 20 F N 2.585 122.545 119.950 0.016 0.000 2.100 20 F HA -0.339 4.188 4.527 -0.000 0.000 0.293 20 F C 2.529 178.307 175.800 -0.037 0.000 1.137 20 F CA 1.840 59.835 58.000 -0.008 0.000 1.252 20 F CB -1.233 37.729 39.000 -0.064 0.000 0.934 20 F HN 0.186 nan 8.300 nan 0.000 0.524 21 A N 0.187 123.272 122.820 0.441 0.000 1.896 21 A HA -0.302 4.018 4.320 0.000 0.000 0.220 21 A C 2.140 179.784 177.584 0.100 0.000 1.206 21 A CA 2.281 54.465 52.037 0.246 0.000 0.647 21 A CB -1.581 17.500 19.000 0.134 0.000 0.828 21 A HN 0.609 nan 8.150 nan 0.000 0.455 22 L N 0.351 121.620 121.223 0.078 0.000 2.089 22 L HA -0.189 4.151 4.340 0.000 0.000 0.213 22 L C 2.762 179.642 176.870 0.016 0.000 1.079 22 L CA 3.025 57.890 54.840 0.041 0.000 0.758 22 L CB -0.904 41.179 42.059 0.040 0.000 0.891 22 L HN 0.682 nan 8.230 nan 0.000 0.433 23 T N -4.189 110.358 114.554 -0.011 0.000 3.014 23 T HA -0.032 4.318 4.350 0.000 0.000 0.263 23 T C 1.977 176.633 174.700 -0.073 0.000 1.078 23 T CA 0.677 62.753 62.100 -0.040 0.000 1.135 23 T CB -0.379 68.457 68.868 -0.053 0.000 0.895 23 T HN 0.176 nan 8.240 nan 0.000 0.480 24 I N 1.580 122.093 120.570 -0.095 0.000 2.142 24 I HA -0.103 4.067 4.170 0.000 0.000 0.240 24 I C 2.648 178.751 176.117 -0.024 0.000 1.078 24 I CA 0.786 62.036 61.300 -0.082 0.000 1.343 24 I CB -1.414 36.577 38.000 -0.014 0.000 1.046 24 I HN 0.181 nan 8.210 nan 0.000 0.405 25 V N 0.921 120.836 119.914 0.003 0.000 2.220 25 V HA -0.278 3.842 4.120 0.000 0.000 0.242 25 V C 2.646 178.753 176.094 0.022 0.000 1.041 25 V CA 1.890 64.200 62.300 0.017 0.000 0.990 25 V CB -0.802 31.035 31.823 0.022 0.000 0.634 25 V HN 0.181 nan 8.190 nan 0.000 0.452 26 V N 0.886 120.812 119.914 0.020 0.000 2.527 26 V HA -0.280 3.840 4.120 0.000 0.000 0.255 26 V C 2.447 178.561 176.094 0.034 0.000 1.081 26 V CA 2.220 64.536 62.300 0.025 0.000 1.092 26 V CB -1.558 30.277 31.823 0.021 0.000 0.673 26 V HN 0.687 nan 8.190 nan 0.000 0.470 27 G N -0.711 108.103 108.800 0.023 0.000 2.394 27 G HA2 -0.107 3.853 3.960 0.000 0.000 0.214 27 G HA3 -0.107 3.853 3.960 0.000 0.000 0.214 27 G C 1.791 176.741 174.900 0.084 0.000 1.176 27 G CA 0.834 45.956 45.100 0.037 0.000 0.786 27 G HN 0.605 nan 8.290 nan 0.000 0.533 28 A N 0.878 123.737 122.820 0.065 0.000 1.917 28 A HA -0.038 4.282 4.320 0.000 0.000 0.219 28 A C 2.445 180.117 177.584 0.147 0.000 1.182 28 A CA 1.534 53.641 52.037 0.116 0.000 0.633 28 A CB -0.511 18.528 19.000 0.065 0.000 0.819 28 A HN 0.366 nan 8.150 nan 0.000 0.448 29 L N -0.898 120.380 121.223 0.092 0.000 2.042 29 L HA -0.223 4.117 4.340 0.000 0.000 0.210 29 L C 2.590 179.508 176.870 0.080 0.000 1.076 29 L CA 1.328 56.212 54.840 0.075 0.000 0.749 29 L CB -0.688 41.401 42.059 0.051 0.000 0.893 29 L HN 0.400 nan 8.230 nan 0.000 0.432 30 L N -1.536 119.743 121.223 0.092 0.000 2.044 30 L HA -0.188 4.152 4.340 0.000 0.000 0.205 30 L C 2.585 179.523 176.870 0.113 0.000 1.075 30 L CA 1.005 55.897 54.840 0.086 0.000 0.747 30 L CB -0.664 41.446 42.059 0.084 0.000 0.903 30 L HN 0.103 nan 8.230 nan 0.000 0.435 31 F N 1.239 121.209 119.950 0.034 0.000 2.095 31 F HA -0.264 4.263 4.527 0.000 0.000 0.298 31 F C 2.466 178.327 175.800 0.101 0.000 1.104 31 F CA 1.967 59.996 58.000 0.048 0.000 1.232 31 F CB -0.249 38.750 39.000 -0.001 0.000 0.987 31 F HN 0.125 nan 8.300 nan 0.000 0.475 32 E N 0.188 120.428 120.200 0.066 0.000 2.002 32 E HA -0.352 3.998 4.350 0.000 0.000 0.205 32 E C 2.569 179.132 176.600 -0.062 0.000 1.020 32 E CA 2.123 58.527 56.400 0.006 0.000 0.856 32 E CB -0.411 29.339 29.700 0.084 0.000 0.788 32 E HN 0.321 nan 8.360 nan 0.000 0.477 33 R N 0.119 120.609 120.500 -0.016 0.000 2.190 33 R HA -0.274 4.066 4.340 0.000 0.000 0.255 33 R C 2.334 178.600 176.300 -0.057 0.000 1.143 33 R CA 2.820 58.905 56.100 -0.024 0.000 0.965 33 R CB -1.945 28.355 30.300 -0.001 0.000 0.889 33 R HN 0.484 nan 8.270 nan 0.000 0.448 34 A N -1.025 121.749 122.820 -0.076 0.000 1.898 34 A HA 0.235 4.555 4.320 0.000 0.000 0.214 34 A C 2.245 179.746 177.584 -0.138 0.000 1.183 34 A CA 1.283 53.270 52.037 -0.084 0.000 0.622 34 A CB -0.415 18.559 19.000 -0.044 0.000 0.824 34 A HN 0.679 nan 8.150 nan 0.000 0.444 35 F N 1.597 121.262 119.950 -0.476 0.000 2.126 35 F HA -0.184 4.343 4.527 0.000 0.000 0.299 35 F C 1.859 177.501 175.800 -0.263 0.000 1.096 35 F CA 1.847 59.532 58.000 -0.526 0.000 1.255 35 F CB -0.278 38.094 39.000 -1.046 0.000 0.997 35 F HN 0.264 nan 8.300 nan 0.000 0.479 36 D N 0.121 120.348 120.400 -0.289 0.000 2.095 36 D HA -0.231 4.409 4.640 0.000 0.000 0.192 36 D C 2.216 178.366 176.300 -0.249 0.000 0.990 36 D CA 1.821 55.650 54.000 -0.284 0.000 0.836 36 D CB -0.795 39.936 40.800 -0.115 0.000 0.979 36 D HN 0.424 nan 8.370 nan 0.000 0.447 37 Q N 0.271 119.982 119.800 -0.148 0.000 2.156 37 Q HA -0.191 4.149 4.340 0.000 0.000 0.211 37 Q C 2.243 178.173 176.000 -0.117 0.000 0.995 37 Q CA 1.675 57.419 55.803 -0.099 0.000 0.877 37 Q CB -0.495 28.206 28.738 -0.062 0.000 0.920 37 Q HN 0.331 nan 8.270 nan 0.000 0.416 38 G N 0.616 109.317 108.800 -0.165 0.000 2.433 38 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 38 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 38 G C 1.514 176.294 174.900 -0.199 0.000 1.186 38 G CA 1.059 46.066 45.100 -0.153 0.000 0.779 38 G HN 0.452 nan 8.290 nan 0.000 0.543 39 A N 1.182 123.766 122.820 -0.393 0.000 1.851 39 A HA -0.136 4.184 4.320 0.000 0.000 0.216 39 A C 2.111 179.606 177.584 -0.150 0.000 1.195 39 A CA 2.214 54.024 52.037 -0.378 0.000 0.622 39 A CB -0.792 17.795 19.000 -0.689 0.000 0.831 39 A HN 0.308 nan 8.150 nan 0.000 0.444 40 D N -0.104 120.212 120.400 -0.140 0.000 2.126 40 D HA -0.203 4.437 4.640 0.000 0.000 0.190 40 D C 2.279 178.614 176.300 0.059 0.000 1.001 40 D CA 1.871 55.861 54.000 -0.016 0.000 0.841 40 D CB -0.472 40.310 40.800 -0.029 0.000 0.949 40 D HN 0.440 nan 8.370 nan 0.000 0.446 41 A N 1.113 123.942 122.820 0.015 0.000 1.851 41 A HA -0.181 4.139 4.320 0.000 0.000 0.216 41 A C 2.481 180.108 177.584 0.070 0.000 1.195 41 A CA 1.299 53.365 52.037 0.048 0.000 0.622 41 A CB -0.920 18.088 19.000 0.015 0.000 0.831 41 A HN 0.223 nan 8.150 nan 0.000 0.444 42 I N -1.937 118.647 120.570 0.025 0.000 2.113 42 I HA -0.358 3.812 4.170 0.000 0.000 0.242 42 I C 2.488 178.661 176.117 0.094 0.000 1.057 42 I CA 2.376 63.692 61.300 0.026 0.000 1.314 42 I CB -0.636 37.367 38.000 0.006 0.000 1.022 42 I HN 0.553 nan 8.210 nan 0.000 0.408 43 Y N 1.881 122.177 120.300 -0.006 0.000 2.036 43 Y HA -0.308 4.242 4.550 0.000 0.000 0.273 43 Y C 2.615 178.545 175.900 0.050 0.000 1.135 43 Y CA 1.941 60.047 58.100 0.011 0.000 1.106 43 Y CB -0.617 37.830 38.460 -0.021 0.000 0.976 43 Y HN 0.151 nan 8.280 nan 0.000 0.483 44 E N -1.021 119.188 120.200 0.016 0.000 2.086 44 E HA -0.384 3.966 4.350 0.000 0.000 0.205 44 E C 2.258 178.860 176.600 0.003 0.000 1.027 44 E CA 1.633 58.006 56.400 -0.045 0.000 0.830 44 E CB -0.711 29.049 29.700 0.100 0.000 0.751 44 E HN 0.611 nan 8.360 nan 0.000 0.456 45 H N 1.135 120.195 119.070 -0.017 0.000 2.390 45 H HA -0.110 4.446 4.556 0.000 0.000 0.298 45 H C 1.808 177.107 175.328 -0.049 0.000 1.106 45 H CA 1.304 57.346 56.048 -0.009 0.000 1.297 45 H CB -0.145 29.611 29.762 -0.009 0.000 1.375 45 H HN 0.171 nan 8.280 nan 0.000 0.509 46 I N 0.755 121.400 120.570 0.126 0.000 3.334 46 I HA -0.110 4.060 4.170 0.000 0.000 0.282 46 I C 0.214 176.269 176.117 -0.104 0.000 1.313 46 I CA 0.507 61.833 61.300 0.043 0.000 1.396 46 I CB -0.137 37.852 38.000 -0.018 0.000 1.054 46 I HN 0.166 nan 8.210 nan 0.000 0.495 47 N N 1.067 119.678 118.700 -0.149 0.000 2.628 47 N HA 0.112 4.852 4.740 0.000 0.000 0.299 47 N C -0.456 175.060 175.510 0.010 0.000 1.834 47 N CA -0.093 52.875 53.050 -0.137 0.000 0.871 47 N CB 0.701 39.014 38.487 -0.291 0.000 1.377 47 N HN 0.112 nan 8.380 nan 0.000 0.493 48 E N 0.145 120.349 120.200 0.006 0.000 2.414 48 E HA 0.132 4.482 4.350 0.000 0.000 0.263 48 E C 1.164 177.840 176.600 0.125 0.000 1.000 48 E CA 0.499 56.929 56.400 0.050 0.000 0.914 48 E CB 0.632 30.215 29.700 -0.196 0.000 0.948 48 E HN 0.568 nan 8.360 nan 0.000 0.444 49 G N 3.514 112.492 108.800 0.296 0.000 2.166 49 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 49 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 49 G C 0.828 175.830 174.900 0.170 0.000 0.986 49 G CA 1.009 46.217 45.100 0.181 0.000 0.683 49 G HN 0.531 nan 8.290 nan 0.000 0.527 50 K N -1.411 119.089 120.400 0.167 0.000 2.399 50 K HA 0.345 4.665 4.320 0.000 0.000 0.196 50 K C 0.706 177.307 176.600 0.001 0.000 1.117 50 K CA -0.225 56.092 56.287 0.050 0.000 0.965 50 K CB 0.526 33.033 32.500 0.012 0.000 0.983 50 K HN 0.254 nan 8.250 nan 0.000 0.531 51 L N 0.886 122.026 121.223 -0.138 0.000 2.418 51 L HA 0.065 4.405 4.340 0.000 0.000 0.265 51 L C 1.222 178.061 176.870 -0.052 0.000 1.143 51 L CA 0.058 54.796 54.840 -0.170 0.000 0.809 51 L CB 0.135 41.924 42.059 -0.450 0.000 1.124 51 L HN 0.226 nan 8.230 nan 0.000 0.456 52 W N 2.365 123.610 121.300 -0.091 0.000 2.374 52 W HA -0.199 4.461 4.660 0.000 0.000 0.288 52 W C 1.822 178.324 176.519 -0.027 0.000 1.218 52 W CA 1.439 58.752 57.345 -0.054 0.000 1.245 52 W CB 0.209 29.637 29.460 -0.054 0.000 1.126 52 W HN 0.783 nan 8.180 nan 0.000 0.545 53 K N -0.085 120.248 120.400 -0.111 0.000 2.209 53 K HA -0.228 4.092 4.320 0.000 0.000 0.204 53 K C 1.601 178.173 176.600 -0.046 0.000 1.048 53 K CA 1.734 57.958 56.287 -0.106 0.000 0.940 53 K CB -0.549 31.950 32.500 -0.002 0.000 0.729 53 K HN 0.354 nan 8.250 nan 0.000 0.451 54 H N -1.274 117.690 119.070 -0.177 0.000 2.544 54 H HA 0.069 4.625 4.556 0.000 0.000 0.269 54 H C 1.039 176.185 175.328 -0.302 0.000 0.970 54 H CA 0.113 56.087 56.048 -0.123 0.000 1.219 54 H CB 0.631 30.360 29.762 -0.054 0.000 1.421 54 H HN 0.136 nan 8.280 nan 0.000 0.555 55 I N 0.309 120.600 120.570 -0.464 0.000 4.288 55 I HA -0.058 4.112 4.170 0.000 0.000 0.331 55 I C 1.957 177.472 176.117 -1.004 0.000 1.322 55 I CA 0.272 61.106 61.300 -0.777 0.000 1.149 55 I CB -0.127 37.710 38.000 -0.273 0.000 1.112 55 I HN 0.104 nan 8.210 nan 0.000 0.403 56 K N 1.835 121.465 120.400 -1.283 0.000 2.293 56 K HA -0.245 4.075 4.320 0.000 0.000 0.204 56 K C 1.992 178.330 176.600 -0.437 0.000 1.045 56 K CA 2.026 57.447 56.287 -1.444 0.000 0.933 56 K CB -0.071 31.807 32.500 -1.037 0.000 0.736 56 K HN 0.544 nan 8.250 nan 0.000 0.463 57 H N -1.259 117.676 119.070 -0.226 0.000 2.512 57 H HA 0.114 4.670 4.556 0.000 0.000 0.279 57 H C 0.785 175.990 175.328 -0.205 0.000 0.999 57 H CA 0.614 56.583 56.048 -0.131 0.000 1.283 57 H CB -0.139 29.542 29.762 -0.136 0.000 1.421 57 H HN 0.032 nan 8.280 nan 0.000 0.554 58 K N 0.390 120.584 120.400 -0.343 0.000 2.665 58 K HA -0.044 4.276 4.320 0.000 0.000 0.196 58 K C -0.676 175.108 176.600 -1.361 0.000 1.021 58 K CA 0.426 56.303 56.287 -0.684 0.000 1.066 58 K CB -0.098 31.932 32.500 -0.784 0.000 0.849 58 K HN 0.570 nan 8.250 nan 0.000 0.500 59 Y N -1.636 118.670 120.300 0.010 0.000 3.091 59 Y HA 0.217 4.767 4.550 0.000 0.000 0.284 59 Y C -0.402 175.518 175.900 0.034 0.000 1.048 59 Y CA -0.708 57.415 58.100 0.039 0.000 1.290 59 Y CB 0.262 38.771 38.460 0.081 0.000 1.331 59 Y HN -0.006 nan 8.280 nan 0.000 0.597 60 E N 0.433 120.692 120.200 0.098 0.000 3.194 60 E HA 0.198 4.548 4.350 0.000 0.000 0.114 60 E C 0.056 176.707 176.600 0.085 0.000 0.882 60 E CA 0.246 56.698 56.400 0.086 0.000 1.545 60 E CB -0.336 29.418 29.700 0.091 0.000 0.986 60 E HN 0.468 nan 8.360 nan 0.000 0.357 61 N N 0.578 119.309 118.700 0.051 0.000 3.999 61 N HA 0.137 4.877 4.740 0.000 0.000 0.318 61 N C -0.074 175.229 175.510 -0.345 0.000 2.075 61 N CA 1.992 55.003 53.050 -0.065 0.000 3.190 61 N CB -0.967 37.470 38.487 -0.083 0.000 0.224 61 N HN 0.836 nan 8.380 nan 0.000 0.912 62 K N 0.000 119.951 120.400 -0.749 0.000 0.000 62 K HA 0.000 4.320 4.320 0.000 0.000 0.000 62 K CA 0.000 55.704 56.287 -0.972 0.000 0.000 62 K CB 0.000 32.029 32.500 -0.786 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000